title: Force fields for metallic clusters and nanoparticles.
abstract: Atomic force fields for simulating copper, silver, and gold clusters and nanoparticles are developed. Potential energy functions are obtained for both monatomic and binary metallic systems using an embedded atom method. Many cluster configurations of varying size and shape are used to constrain the parametrization for each system. Binding energies for these training clusters were computed using density functional theory (DFT) with the Perdew-Wang exchange-correlation functional in the generalized gradients approximation. Extensive testing shows that the many-body potentials are able to reproduce the DFT energies for most of the structures that were included in the training set. The force fields were used to calculate surface energies, bulk structures, and thermodynamic properties. The results are in good agreement with the DFT values and consistent with the available experimental data.
authors.affiliation: Department of Physics, Penn State University, Berks Campus, Reading, Pennsylvania 19610-6009, USA.
authors.forename: Nicole
authors.initials: N
authors.lastname: Legenski
authors.forename: Chenggang
authors.initials: C
authors.lastname: Zhou
authors.forename: Qingfan
authors.initials: Q
authors.lastname: Zhang
authors.forename: Bo
authors.initials: B
authors.lastname: Han
authors.forename: Jinping
authors.initials: J
authors.lastname: Wu
authors.forename: Liang
authors.initials: L
authors.lastname: Chen
authors.forename: Hansong
authors.initials: H
authors.lastname: Cheng
authors.forename: Robert C
authors.initials: RC
authors.lastname: Forrey